#------------------------------------------------------------------------------
#$Date: 2025-12-06 02:42:09 +0100 (Sat 06 de Dec de 2025) $
#$Revision: 304065 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/41/7064148.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7064148
loop_
_publ_author_name
'Parmar, Binal B.'
'Abraham, Alex'
'Butcher, Raymond J.'
'Bedekar, Ashutosh'
_publ_section_title
;
 Synthesis of chiral cyclohexanol derived benzylamines, applications for
 enantiodiscrimination of optically active analytes by NMR spectroscopy
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/D5NJ02505B
_journal_year                    2026
_chemical_absolute_configuration ad
_chemical_formula_moiety         '2(C21 H28 N O2), C4 H4 O6'
_chemical_formula_sum            'C46 H60 N2 O10'
_chemical_formula_weight         800.96
_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_Hall           'P 61'
_space_group_name_H-M_alt        'P 61'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-04-30 deposited with the CCDC.	2025-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.99230(10)
_cell_length_b                   10.99230(10)
_cell_length_c                   61.8008(6)
_cell_measurement_reflns_used    35297
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      75.9770
_cell_measurement_theta_min      2.8640
_cell_volume                     6466.99(10)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       77
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            83354
_diffrn_reflns_point_group_measured_fraction_full 0.863
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.358
_diffrn_reflns_theta_min         2.860
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       prism
_exptl_crystal_F_000             2580
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details
;
 Flack x determined using 2451 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     768
_refine_ls_number_reflns         7605
_refine_ls_number_restraints     1130
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1195P)²+0.7892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1718
_refine_ls_wR_factor_ref         0.1771
_reflns_Friedel_coverage         0.676
_reflns_Friedel_fraction_full    0.724
_reflns_Friedel_fraction_max     0.686
_reflns_number_gt                6991
_reflns_number_total             7605
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj02505b2.cif
_cod_data_source_block           bp-b10
_cod_original_cell_volume        6466.98(13)
_cod_database_code               7064148
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2B O 0.2537(3) 0.1991(3) 0.54542(5) 0.0639(6) Uani 1 1 d . . . . .
N1B N 0.5282(3) 0.1892(3) 0.54607(5) 0.0516(6) Uani 1 1 d D . . . .
H1N3 H 0.592(5) 0.233(5) 0.5366(7) 0.092(17) Uiso 1 1 d D . . . .
H1N4 H 0.456(3) 0.151(4) 0.5379(6) 0.053(10) Uiso 1 1 d D . . . .
O1B O 0.3184(9) 0.0719(11) 0.51112(17) 0.059(2) Uani 0.482(11) 1 d D U P A 1
H1BB H 0.279725 -0.012903 0.513351 0.089 Uiso 0.482(11) 1 calc R U P A 1
C1B C 0.2163(12) 0.1133(17) 0.5099(2) 0.0597(15) Uani 0.482(11) 1 d D U P A 1
H1BC H 0.267324 0.213240 0.506087 0.072 Uiso 0.482(11) 1 calc R U P A 1
C2B C 0.1155(11) 0.0398(12) 0.49142(19) 0.0655(16) Uani 0.482(11) 1 d D U P A 1
H2BA H 0.168535 0.051187 0.478301 0.079 Uiso 0.482(11) 1 calc R U P A 1
H2BB H 0.060538 -0.059819 0.494563 0.079 Uiso 0.482(11) 1 calc R U P A 1
C3B C 0.0195(11) 0.0957(13) 0.48781(18) 0.0718(16) Uani 0.482(11) 1 d D U P A 1
H3BA H -0.051965 0.035763 0.477478 0.086 Uiso 0.482(11) 1 calc R U P A 1
H3BB H 0.072350 0.188500 0.481445 0.086 Uiso 0.482(11) 1 calc R U P A 1
C4B C -0.0508(11) 0.1052(13) 0.50776(16) 0.0693(16) Uani 0.482(11) 1 d D U P A 1
H4BA H -0.136089 0.015500 0.509642 0.083 Uiso 0.482(11) 1 calc R U P A 1
H4BB H -0.079169 0.174527 0.505139 0.083 Uiso 0.482(11) 1 calc R U P A 1
C5B C 0.0292(10) 0.1427(12) 0.52939(16) 0.0659(15) Uani 0.482(11) 1 d D U P A 1
H5BA H 0.071701 0.243050 0.531727 0.079 Uiso 0.482(11) 1 calc R U P A 1
H5BB H -0.037737 0.095666 0.540980 0.079 Uiso 0.482(11) 1 calc R U P A 1
C6B C 0.1434(13) 0.1032(16) 0.5308(2) 0.0595(15) Uani 0.482(11) 1 d D U P A 1
H6BA H 0.102465 0.007261 0.536454 0.071 Uiso 0.482(11) 1 calc R U P A 1
O1D O 0.3040(9) 0.0531(11) 0.51626(18) 0.065(2) Uani 0.518(11) 1 d D U P A 2
H1DA H 0.259000 -0.032968 0.516416 0.098 Uiso 0.518(11) 1 calc R U P A 2
C1D C 0.2140(12) 0.1062(15) 0.5101(2) 0.0598(14) Uani 0.518(11) 1 d D U P A 2
H1DB H 0.270035 0.199587 0.503608 0.072 Uiso 0.518(11) 1 calc R U P A 2
C2D C 0.0977(10) 0.0100(12) 0.49437(18) 0.0674(16) Uani 0.518(11) 1 d D U P A 2
H2DA H 0.139667 0.007378 0.480704 0.081 Uiso 0.518(11) 1 calc R U P A 2
H2DB H 0.049105 -0.084562 0.500203 0.081 Uiso 0.518(11) 1 calc R U P A 2
C3D C -0.0087(10) 0.0586(12) 0.49035(17) 0.0738(17) Uani 0.518(11) 1 d D U P A 2
H3DA H -0.080521 -0.004977 0.480367 0.089 Uiso 0.518(11) 1 calc R U P A 2
H3DB H 0.038029 0.151816 0.484016 0.089 Uiso 0.518(11) 1 calc R U P A 2
C4D C -0.0760(9) 0.0607(11) 0.51203(16) 0.0697(16) Uani 0.518(11) 1 d D U P A 2
H4DA H -0.111100 -0.027427 0.519747 0.084 Uiso 0.518(11) 1 calc R U P A 2
H4DB H -0.151687 0.080872 0.510046 0.084 Uiso 0.518(11) 1 calc R U P A 2
C5D C 0.0595(9) 0.1903(10) 0.52455(17) 0.0666(14) Uani 0.518(11) 1 d D U P A 2
H5DA H 0.112658 0.269751 0.515007 0.080 Uiso 0.518(11) 1 calc R U P A 2
H5DB H 0.030566 0.221189 0.537259 0.080 Uiso 0.518(11) 1 calc R U P A 2
C6D C 0.1434(12) 0.1170(14) 0.5307(2) 0.0598(15) Uani 0.518(11) 1 d D U P A 2
H6DA H 0.080830 0.023505 0.536662 0.072 Uiso 0.518(11) 1 calc R U P A 2
C7B C 0.2506(2) 0.1545(3) 0.56592(3) 0.0586(7) Uani 1 1 d G . . . .
C8B C 0.12824(19) 0.0721(3) 0.57760(4) 0.0758(11) Uani 1 1 d G . . . .
H8BA H 0.041149 0.038960 0.571037 0.091 Uiso 1 1 calc R U . . .
C9B C 0.1361(3) 0.0393(3) 0.59908(4) 0.0844(13) Uani 1 1 d G . . . .
H9BA H 0.054200 -0.015854 0.606900 0.101 Uiso 1 1 calc R U . . .
C10B C 0.2662(3) 0.0888(3) 0.60889(3) 0.0810(11) Uani 1 1 d G . . . .
H10A H 0.271467 0.066820 0.623267 0.097 Uiso 1 1 calc R U . . .
C11B C 0.3886(2) 0.1712(3) 0.59721(4) 0.0692(9) Uani 1 1 d G . . . .
H11A H 0.475684 0.204309 0.603771 0.083 Uiso 1 1 calc R U . . .
C12B C 0.38077(19) 0.2040(2) 0.57572(4) 0.0550(7) Uani 1 1 d G . . . .
C13B C 0.5117(4) 0.2826(3) 0.56212(7) 0.0586(8) Uani 1 1 d . . . . .
H13A H 0.508105 0.357630 0.554417 0.070 Uiso 1 1 calc R U . . .
H13B H 0.593152 0.325017 0.571547 0.070 Uiso 1 1 calc R U . . .
C14B C 0.5435(3) 0.0724(3) 0.55585(7) 0.0553(7) Uani 1 1 d . . . . .
H14A H 0.457573 0.011725 0.563986 0.066 Uiso 1 1 calc R U . . .
C15B C 0.5550(5) -0.0141(5) 0.53775(9) 0.0777(11) Uani 1 1 d . . . . .
H15A H 0.476733 -0.044056 0.528090 0.117 Uiso 1 1 calc R U . . .
H15B H 0.554560 -0.094927 0.543733 0.117 Uiso 1 1 calc R U . . .
H15C H 0.640911 0.041754 0.529952 0.117 Uiso 1 1 calc R U . . .
C16B C 0.6666(2) 0.1299(3) 0.57168(4) 0.0575(7) Uani 1 1 d G . . . .
C17B C 0.8021(2) 0.2271(3) 0.56513(4) 0.0792(12) Uani 1 1 d G . . . .
H17A H 0.818867 0.259203 0.550922 0.095 Uiso 1 1 calc R U . . .
C18B C 0.91242(19) 0.2763(4) 0.57982(6) 0.0997(17) Uani 1 1 d G . . . .
H18A H 1.003053 0.341376 0.575441 0.120 Uiso 1 1 calc R U . . .
C19B C 0.8873(3) 0.2283(4) 0.60106(6) 0.0988(16) Uani 1 1 d G . . . .
H19A H 0.961137 0.261264 0.610893 0.119 Uiso 1 1 calc R U . . .
C20B C 0.7518(4) 0.1311(4) 0.60761(4) 0.0919(14) Uani 1 1 d G . . . .
H20A H 0.735032 0.098980 0.621826 0.110 Uiso 1 1 calc R U . . .
C21B C 0.6415(2) 0.0819(3) 0.59292(4) 0.0713(10) Uani 1 1 d G . . . .
H21A H 0.550843 0.016806 0.597308 0.086 Uiso 1 1 calc R U . . .
N1A N 0.6421(3) 0.1004(3) 0.45660(6) 0.0567(6) Uani 1 1 d D . . . .
H1N1 H 0.605(4) 0.023(3) 0.4633(7) 0.066(12) Uiso 1 1 d D . . . .
H1N2 H 0.672(4) 0.167(4) 0.4663(6) 0.062(11) Uiso 1 1 d D . . . .
O2A O 0.6788(3) -0.1546(3) 0.45713(5) 0.0667(6) Uani 1 1 d . . . . .
O1A O 0.4737(9) -0.1516(8) 0.47957(17) 0.076(2) Uani 0.528(10) 1 d D U P B 1
H1AB H 0.393984 -0.184002 0.484419 0.115 Uiso 0.528(10) 1 calc R U P B 1
C1A C 0.5350(12) -0.2314(10) 0.4877(2) 0.0682(15) Uani 0.528(10) 1 d D U P B 1
H1AC H 0.615822 -0.172332 0.496905 0.082 Uiso 0.528(10) 1 calc R U P B 1
C2A C 0.4238(11) -0.3610(10) 0.50056(18) 0.0772(16) Uani 0.528(10) 1 d D U P B 1
H2AA H 0.395776 -0.330154 0.513357 0.093 Uiso 0.528(10) 1 calc R U P B 1
H2AB H 0.341204 -0.415375 0.491672 0.093 Uiso 0.528(10) 1 calc R U P B 1
C3A C 0.4868(12) -0.4518(12) 0.5071(2) 0.0843(18) Uani 0.528(10) 1 d D U P B 1
H3AA H 0.412768 -0.539278 0.513116 0.101 Uiso 0.528(10) 1 calc R U P B 1
H3AB H 0.555328 -0.403806 0.518489 0.101 Uiso 0.528(10) 1 calc R U P B 1
C4A C 0.5582(12) -0.4861(10) 0.48864(19) 0.0835(17) Uani 0.528(10) 1 d D U P B 1
H4AA H 0.486449 -0.552833 0.478944 0.100 Uiso 0.528(10) 1 calc R U P B 1
H4AB H 0.607875 -0.530442 0.494644 0.100 Uiso 0.528(10) 1 calc R U P B 1
C5A C 0.6628(11) -0.3552(10) 0.47551(18) 0.0763(15) Uani 0.528(10) 1 d D U P B 1
H5AA H 0.742497 -0.292632 0.484416 0.092 Uiso 0.528(10) 1 calc R U P B 1
H5AB H 0.696930 -0.382875 0.463043 0.092 Uiso 0.528(10) 1 calc R U P B 1
C6A C 0.5815(16) -0.2815(13) 0.4682(2) 0.0668(14) Uani 0.528(10) 1 d D U P B 1
H6AA H 0.501696 -0.342771 0.458939 0.080 Uiso 0.528(10) 1 calc R U P B 1
O1C O 0.5086(10) -0.1316(8) 0.48687(15) 0.067(2) Uani 0.472(10) 1 d D U P B 2
H1CA H 0.560468 -0.070174 0.478363 0.101 Uiso 0.472(10) 1 calc R U P B 2
C1C C 0.5566(14) -0.2293(12) 0.4897(2) 0.0707(17) Uani 0.472(10) 1 d D U P B 2
H1CB H 0.650204 -0.176633 0.496253 0.085 Uiso 0.472(10) 1 calc R U P B 2
C2C C 0.4678(13) -0.3486(11) 0.5053(2) 0.0780(18) Uani 0.472(10) 1 d D U P B 2
H2CA H 0.372022 -0.401072 0.500030 0.094 Uiso 0.472(10) 1 calc R U P B 2
H2CB H 0.466480 -0.310418 0.519402 0.094 Uiso 0.472(10) 1 calc R U P B 2
C3C C 0.5295(14) -0.4468(12) 0.5073(2) 0.0842(19) Uani 0.472(10) 1 d D U P B 2
H3CA H 0.628181 -0.393736 0.511175 0.101 Uiso 0.472(10) 1 calc R U P B 2
H3CB H 0.479992 -0.517356 0.518369 0.101 Uiso 0.472(10) 1 calc R U P B 2
C4C C 0.5111(14) -0.5148(11) 0.48555(19) 0.0814(18) Uani 0.472(10) 1 d D U P B 2
H4CA H 0.416050 -0.551799 0.480235 0.098 Uiso 0.472(10) 1 calc R U P B 2
H4CB H 0.532569 -0.590301 0.486176 0.098 Uiso 0.472(10) 1 calc R U P B 2
C5C C 0.6183(13) -0.3926(11) 0.4711(2) 0.0764(16) Uani 0.472(10) 1 d D U P B 2
H5CA H 0.710680 -0.350526 0.477671 0.092 Uiso 0.472(10) 1 calc R U P B 2
H5CB H 0.623273 -0.429111 0.457049 0.092 Uiso 0.472(10) 1 calc R U P B 2
C6C C 0.5763(19) -0.2808(15) 0.4682(3) 0.0672(15) Uani 0.472(10) 1 d D U P B 2
H6CA H 0.487491 -0.321799 0.460224 0.081 Uiso 0.472(10) 1 calc R U P B 2
C7A C 0.6610(6) -0.1476(6) 0.43546(7) 0.0643(14) Uani 0.614(10) 1 d G U P B 1
C8A C 0.6103(7) -0.2635(5) 0.42183(9) 0.0692(13) Uani 0.614(10) 1 d G U P B 1
H8AA H 0.575241 -0.352944 0.427623 0.083 Uiso 0.614(10) 1 calc R U P B 1
C9A C 0.6119(8) -0.2456(6) 0.39955(9) 0.0720(13) Uani 0.614(10) 1 d G U P B 1
H9AA H 0.577952 -0.323114 0.390428 0.086 Uiso 0.614(10) 1 calc R U P B 1
C10A C 0.6642(8) -0.1119(8) 0.39089(7) 0.0753(14) Uani 0.614(10) 1 d G U P B 1
H10B H 0.665289 -0.099924 0.375983 0.090 Uiso 0.614(10) 1 calc R U P B 1
C11A C 0.7149(7) 0.0040(6) 0.40452(10) 0.0709(14) Uani 0.614(10) 1 d G U P B 1
H11B H 0.749917 0.093438 0.398732 0.085 Uiso 0.614(10) 1 calc R U P B 1
C12A C 0.7133(6) -0.0139(5) 0.42681(9) 0.0613(12) Uani 0.614(10) 1 d G U P B 1
C7C C 0.6824(10) -0.1372(9) 0.43548(12) 0.0593(15) Uani 0.386(10) 1 d G U P B 2
C8C C 0.6505(11) -0.2375(8) 0.41946(15) 0.0711(18) Uani 0.386(10) 1 d G U P B 2
H8CA H 0.616339 -0.330981 0.423241 0.085 Uiso 0.386(10) 1 calc R U P B 2
C9C C 0.6697(13) -0.1982(11) 0.39780(14) 0.0775(19) Uani 0.386(10) 1 d G U P B 2
H9CA H 0.648341 -0.265315 0.387090 0.093 Uiso 0.386(10) 1 calc R U P B 2
C10C C 0.7207(13) -0.0585(12) 0.39216(13) 0.0761(18) Uani 0.386(10) 1 d G U P B
2
H10C H 0.733531 -0.032205 0.377668 0.091 Uiso 0.386(10) 1 calc R U P B 2
C11C C 0.7526(12) 0.0418(9) 0.40817(17) 0.0720(18) Uani 0.386(10) 1 d G U P B 2
H11C H 0.786719 0.135240 0.404398 0.086 Uiso 0.386(10) 1 calc R U P B 2
C12C C 0.7334(11) 0.0025(9) 0.42983(15) 0.0640(18) Uani 0.386(10) 1 d G U P B 2
C13A C 0.7630(4) 0.1099(4) 0.44389(8) 0.0669(9) Uani 1 1 d . . . . .
H13H H 0.804(4) 0.196(4) 0.4346(7) 0.057(10) Uiso 1 1 d . . . . .
H13I H 0.838(4) 0.120(4) 0.4555(7) 0.059(10) Uiso 1 1 d . . . . .
C14A C 0.5290(3) 0.1050(3) 0.44398(6) 0.0552(7) Uani 1 1 d . . . . .
H14B H 0.480457 0.018291 0.435494 0.066 Uiso 1 1 calc R U . . .
C15A C 0.4236(5) 0.1074(5) 0.45938(9) 0.0783(12) Uani 1 1 d . . . . .
H15D H 0.353180 0.115160 0.451302 0.117 Uiso 1 1 calc R U . . .
H15E H 0.470592 0.186423 0.468948 0.117 Uiso 1 1 calc R U . . .
H15F H 0.380011 0.022239 0.467693 0.117 Uiso 1 1 calc R U . . .
C16A C 0.5871(2) 0.22852(19) 0.42819(4) 0.0537(7) Uani 1 1 d G . . . .
C17A C 0.6838(2) 0.3637(2) 0.43495(4) 0.0613(8) Uani 1 1 d G . . . .
H17B H 0.715472 0.379596 0.449187 0.074 Uiso 1 1 calc R U . . .
C18A C 0.7330(3) 0.47499(18) 0.42044(5) 0.0738(11) Uani 1 1 d G . . . .
H18B H 0.797711 0.565413 0.424972 0.089 Uiso 1 1 calc R U . . .
C19A C 0.6857(3) 0.4512(3) 0.39917(4) 0.0825(12) Uani 1 1 d G . . . .
H19B H 0.718631 0.525673 0.389463 0.099 Uiso 1 1 calc R U . . .
C20A C 0.5890(3) 0.3160(3) 0.39240(3) 0.0836(12) Uani 1 1 d G . . . .
H20B H 0.557311 0.300116 0.378169 0.100 Uiso 1 1 calc R U . . .
C21A C 0.5397(3) 0.2047(2) 0.40691(4) 0.0710(10) Uani 1 1 d G . . . .
H21B H 0.475069 0.114297 0.402385 0.085 Uiso 1 1 calc R U . . .
O1T O 1.2294(8) 0.7329(9) 0.48741(14) 0.101(2) Uani 0.559(4) 1 d D U P C 1
O2T O 1.1547(9) 0.7765(7) 0.51891(12) 0.0936(18) Uani 0.559(4) 1 d D U P C 1
O3T O 1.0749(7) 0.4613(7) 0.49201(15) 0.1090(17) Uani 0.559(4) 1 d D U P C 1
H3T H 1.037223 0.450893 0.480172 0.164 Uiso 0.559(4) 1 calc R U P C 1
O4T O 0.9068(8) 0.5681(9) 0.47760(12) 0.120(2) Uani 0.559(4) 1 d D U P C 1
H4T H 0.929321 0.523905 0.469438 0.180 Uiso 0.559(4) 1 calc R U P C 1
O5T O 0.7192(8) 0.2892(8) 0.49009(12) 0.103(2) Uani 0.559(4) 1 d D U P C 1
O6T O 0.7471(7) 0.3719(8) 0.52300(10) 0.098(2) Uani 0.559(4) 1 d D U P C 1
C1T C 1.1513(7) 0.6975(7) 0.50461(13) 0.0792(13) Uani 0.559(4) 1 d D U P C 1
C2T C 1.0381(6) 0.5442(6) 0.50581(12) 0.0751(10) Uani 0.559(4) 1 d D U P C 1
H2TA H 1.027920 0.510965 0.520772 0.090 Uiso 0.559(4) 1 calc R U P C 1
C3T C 0.8993(6) 0.5227(6) 0.49769(11) 0.0723(10) Uani 0.559(4) 1 d D U P C 1
H3TA H 0.881787 0.586509 0.506504 0.087 Uiso 0.559(4) 1 calc R U P C 1
C4T C 0.7816(7) 0.3776(7) 0.50364(11) 0.0721(14) Uani 0.559(4) 1 d D U P C 1
O1S O 1.2035(9) 0.7088(11) 0.48028(14) 0.093(2) Uani 0.441(4) 1 d D U P C 2
O2S O 1.1847(11) 0.8004(9) 0.51217(16) 0.094(2) Uani 0.441(4) 1 d D U P C 2
O3S O 0.9065(8) 0.6420(8) 0.51220(15) 0.0907(17) Uani 0.441(4) 1 d D U P C 2
H3S H 0.833018 0.570911 0.515439 0.136 Uiso 0.441(4) 1 calc R U P C 2
O4S O 1.0309(8) 0.4668(7) 0.52110(14) 0.0987(19) Uani 0.441(4) 1 d D U P C 2
H4S H 0.987305 0.469529 0.531682 0.148 Uiso 0.441(4) 1 calc R U P C 2
O5S O 0.7715(11) 0.3185(9) 0.48190(12) 0.104(2) Uani 0.441(4) 1 d D U P C 2
O6S O 0.7504(8) 0.3026(9) 0.51756(12) 0.0893(19) Uani 0.441(4) 1 d D U P C 2
C1S C 1.1385(7) 0.7161(8) 0.49729(15) 0.0822(15) Uani 0.441(4) 1 d D U P C 2
C2S C 0.9838(7) 0.6066(7) 0.49720(14) 0.0753(11) Uani 0.441(4) 1 d D U P C 2
H2SA H 0.946224 0.600804 0.482621 0.090 Uiso 0.441(4) 1 calc R U P C 2
C3S C 0.9640(7) 0.4652(7) 0.50329(13) 0.0724(11) Uani 0.441(4) 1 d D U P C 2
H3SA H 1.013015 0.445100 0.491832 0.087 Uiso 0.441(4) 1 calc R U P C 2
C4S C 0.8115(8) 0.3542(9) 0.50022(12) 0.0787(17) Uani 0.441(4) 1 d D U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7B O2B C6D 120.8(6) . . ?
C7B O2B C6B 117.2(6) . . ?
C13B N1B C14B 114.9(3) . . ?
C13B N1B H1N3 115(4) . . ?
C14B N1B H1N3 110(4) . . ?
C13B N1B H1N4 109(3) . . ?
C14B N1B H1N4 107(3) . . ?
H1N3 N1B H1N4 100(5) . . ?
C1B O1B H1BB 109.5 . . ?
O1B C1B C6B 114.3(11) . . ?
O1B C1B C2B 111.1(11) . . ?
C6B C1B C2B 112.9(10) . . ?
O1B C1B H1BC 105.9 . . ?
C6B C1B H1BC 105.9 . . ?
C2B C1B H1BC 105.9 . . ?
C3B C2B C1B 112.2(10) . . ?
C3B C2B H2BA 109.2 . . ?
C1B C2B H2BA 109.2 . . ?
C3B C2B H2BB 109.2 . . ?
C1B C2B H2BB 109.2 . . ?
H2BA C2B H2BB 107.9 . . ?
C2B C3B C4B 114.1(9) . . ?
C2B C3B H3BA 108.7 . . ?
C4B C3B H3BA 108.7 . . ?
C2B C3B H3BB 108.7 . . ?
C4B C3B H3BB 108.7 . . ?
H3BA C3B H3BB 107.6 . . ?
C3B C4B C5B 119.5(8) . . ?
C3B C4B H4BA 107.5 . . ?
C5B C4B H4BA 107.5 . . ?
C3B C4B H4BB 107.5 . . ?
C5B C4B H4BB 107.5 . . ?
H4BA C4B H4BB 107.0 . . ?
C6B C5B C4B 114.6(9) . . ?
C6B C5B H5BA 108.6 . . ?
C4B C5B H5BA 108.6 . . ?
C6B C5B H5BB 108.6 . . ?
C4B C5B H5BB 108.6 . . ?
H5BA C5B H5BB 107.6 . . ?
O2B C6B C1B 105.1(9) . . ?
O2B C6B C5B 109.7(9) . . ?
C1B C6B C5B 114.6(11) . . ?
O2B C6B H6BA 109.1 . . ?
C1B C6B H6BA 109.1 . . ?
C5B C6B H6BA 109.1 . . ?
C1D O1D H1DA 109.5 . . ?
O1D C1D C6D 107.0(10) . . ?
O1D C1D C2D 113.4(11) . . ?
C6D C1D C2D 107.5(9) . . ?
O1D C1D H1DB 109.6 . . ?
C6D C1D H1DB 109.6 . . ?
C2D C1D H1DB 109.6 . . ?
C3D C2D C1D 112.5(9) . . ?
C3D C2D H2DA 109.1 . . ?
C1D C2D H2DA 109.1 . . ?
C3D C2D H2DB 109.1 . . ?
C1D C2D H2DB 109.1 . . ?
H2DA C2D H2DB 107.8 . . ?
C2D C3D C4D 108.8(8) . . ?
C2D C3D H3DA 109.9 . . ?
C4D C3D H3DA 109.9 . . ?
C2D C3D H3DB 109.9 . . ?
C4D C3D H3DB 109.9 . . ?
H3DA C3D H3DB 108.3 . . ?
C3D C4D C5D 100.9(7) . . ?
C3D C4D H4DA 111.6 . . ?
C5D C4D H4DA 111.6 . . ?
C3D C4D H4DB 111.6 . . ?
C5D C4D H4DB 111.6 . . ?
H4DA C4D H4DB 109.4 . . ?
C6D C5D C4D 100.4(8) . . ?
C6D C5D H5DA 111.7 . . ?
C4D C5D H5DA 111.7 . . ?
C6D C5D H5DB 111.7 . . ?
C4D C5D H5DB 111.7 . . ?
H5DA C5D H5DB 109.5 . . ?
O2B C6D C1D 106.2(8) . . ?
O2B C6D C5D 111.6(9) . . ?
C1D C6D C5D 107.3(10) . . ?
O2B C6D H6DA 110.6 . . ?
C1D C6D H6DA 110.6 . . ?
C5D C6D H6DA 110.6 . . ?
O2B C7B C8B 124.29(18) . . ?
O2B C7B C12B 115.58(18) . . ?
C8B C7B C12B 120.0 . . ?
C7B C8B C9B 120.0 . . ?
C7B C8B H8BA 120.0 . . ?
C9B C8B H8BA 120.0 . . ?
C10B C9B C8B 120.0 . . ?
C10B C9B H9BA 120.0 . . ?
C8B C9B H9BA 120.0 . . ?
C9B C10B C11B 120.0 . . ?
C9B C10B H10A 120.0 . . ?
C11B C10B H10A 120.0 . . ?
C12B C11B C10B 120.0 . . ?
C12B C11B H11A 120.0 . . ?
C10B C11B H11A 120.0 . . ?
C11B C12B C7B 120.0 . . ?
C11B C12B C13B 121.0(2) . . ?
C7B C12B C13B 118.8(2) . . ?
N1B C13B C12B 112.5(2) . . ?
N1B C13B H13A 109.1 . . ?
C12B C13B H13A 109.1 . . ?
N1B C13B H13B 109.1 . . ?
C12B C13B H13B 109.1 . . ?
H13A C13B H13B 107.8 . . ?
N1B C14B C15B 108.6(3) . . ?
N1B C14B C16B 111.0(2) . . ?
C15B C14B C16B 113.5(3) . . ?
N1B C14B H14A 107.8 . . ?
C15B C14B H14A 107.8 . . ?
C16B C14B H14A 107.8 . . ?
C14B C15B H15A 109.5 . . ?
C14B C15B H15B 109.5 . . ?
H15A C15B H15B 109.5 . . ?
C14B C15B H15C 109.5 . . ?
H15A C15B H15C 109.5 . . ?
H15B C15B H15C 109.5 . . ?
C17B C16B C21B 120.0 . . ?
C17B C16B C14B 121.2(2) . . ?
C21B C16B C14B 118.8(2) . . ?
C16B C17B C18B 120.0 . . ?
C16B C17B H17A 120.0 . . ?
C18B C17B H17A 120.0 . . ?
C17B C18B C19B 120.0 . . ?
C17B C18B H18A 120.0 . . ?
C19B C18B H18A 120.0 . . ?
C20B C19B C18B 120.0 . . ?
C20B C19B H19A 120.0 . . ?
C18B C19B H19A 120.0 . . ?
C21B C20B C19B 120.0 . . ?
C21B C20B H20A 120.0 . . ?
C19B C20B H20A 120.0 . . ?
C20B C21B C16B 120.0 . . ?
C20B C21B H21A 120.0 . . ?
C16B C21B H21A 120.0 . . ?
C14A N1A C13A 116.6(3) . . ?
C14A N1A H1N1 107(3) . . ?
C13A N1A H1N1 107(3) . . ?
C14A N1A H1N2 107(3) . . ?
C13A N1A H1N2 111(3) . . ?
H1N1 N1A H1N2 107(5) . . ?
C7A O2A C6A 117.7(7) . . ?
C7C O2A C6C 123.9(8) . . ?
C1A O1A H1AB 109.5 . . ?
O1A C1A C6A 107.0(9) . . ?
O1A C1A C2A 110.1(8) . . ?
C6A C1A C2A 109.1(9) . . ?
O1A C1A H1AC 110.2 . . ?
C6A C1A H1AC 110.2 . . ?
C2A C1A H1AC 110.2 . . ?
C3A C2A C1A 109.3(9) . . ?
C3A C2A H2AA 109.8 . . ?
C1A C2A H2AA 109.8 . . ?
C3A C2A H2AB 109.8 . . ?
C1A C2A H2AB 109.8 . . ?
H2AA C2A H2AB 108.3 . . ?
C2A C3A C4A 114.6(10) . . ?
C2A C3A H3AA 108.6 . . ?
C4A C3A H3AA 108.6 . . ?
C2A C3A H3AB 108.6 . . ?
C4A C3A H3AB 108.6 . . ?
H3AA C3A H3AB 107.6 . . ?
C3A C4A C5A 113.3(8) . . ?
C3A C4A H4AA 108.9 . . ?
C5A C4A H4AA 108.9 . . ?
C3A C4A H4AB 108.9 . . ?
C5A C4A H4AB 108.9 . . ?
H4AA C4A H4AB 107.7 . . ?
C6A C5A C4A 106.5(9) . . ?
C6A C5A H5AA 110.4 . . ?
C4A C5A H5AA 110.4 . . ?
C6A C5A H5AB 110.4 . . ?
C4A C5A H5AB 110.4 . . ?
H5AA C5A H5AB 108.6 . . ?
O2A C6A C1A 104.3(9) . . ?
O2A C6A C5A 107.7(10) . . ?
C1A C6A C5A 110.4(11) . . ?
O2A C6A H6AA 111.4 . . ?
C1A C6A H6AA 111.4 . . ?
C5A C6A H6AA 111.4 . . ?
C1C O1C H1CA 109.5 . . ?
O1C C1C C6C 110.6(11) . . ?
O1C C1C C2C 114.1(10) . . ?
C6C C1C C2C 112.8(10) . . ?
O1C C1C H1CB 106.3 . . ?
C6C C1C H1CB 106.3 . . ?
C2C C1C H1CB 106.3 . . ?
C1C C2C C3C 109.7(10) . . ?
C1C C2C H2CA 109.7 . . ?
C3C C2C H2CA 109.7 . . ?
C1C C2C H2CB 109.7 . . ?
C3C C2C H2CB 109.7 . . ?
H2CA C2C H2CB 108.2 . . ?
C4C C3C C2C 106.2(10) . . ?
C4C C3C H3CA 110.5 . . ?
C2C C3C H3CA 110.5 . . ?
C4C C3C H3CB 110.5 . . ?
C2C C3C H3CB 110.5 . . ?
H3CA C3C H3CB 108.7 . . ?
C3C C4C C5C 103.3(9) . . ?
C3C C4C H4CA 111.1 . . ?
C5C C4C H4CA 111.1 . . ?
C3C C4C H4CB 111.1 . . ?
C5C C4C H4CB 111.1 . . ?
H4CA C4C H4CB 109.1 . . ?
C6C C5C C4C 111.2(10) . . ?
C6C C5C H5CA 109.4 . . ?
C4C C5C H5CA 109.4 . . ?
C6C C5C H5CB 109.4 . . ?
C4C C5C H5CB 109.4 . . ?
H5CA C5C H5CB 108.0 . . ?
O2A C6C C1C 104.3(10) . . ?
O2A C6C C5C 115.0(11) . . ?
C1C C6C C5C 111.0(12) . . ?
O2A C6C H6CA 108.7 . . ?
C1C C6C H6CA 108.7 . . ?
C5C C6C H6CA 108.7 . . ?
O2A C7A C8A 123.2(4) . . ?
O2A C7A C12A 116.3(4) . . ?
C8A C7A C12A 120.0 . . ?
C9A C8A C7A 120.0 . . ?
C9A C8A H8AA 120.0 . . ?
C7A C8A H8AA 120.0 . . ?
C8A C9A C10A 120.0 . . ?
C8A C9A H9AA 120.0 . . ?
C10A C9A H9AA 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A H10B 120.0 . . ?
C9A C10A H10B 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C10A C11A H11B 120.0 . . ?
C12A C11A H11B 120.0 . . ?
C11A C12A C7A 120.0 . . ?
C11A C12A C13A 124.3(4) . . ?
C7A C12A C13A 115.7(4) . . ?
O2A C7C C8C 128.0(6) . . ?
O2A C7C C12C 111.8(6) . . ?
C8C C7C C12C 120.0 . . ?
C7C C8C C9C 120.0 . . ?
C7C C8C H8CA 120.0 . . ?
C9C C8C H8CA 120.0 . . ?
C8C C9C C10C 120.0 . . ?
C8C C9C H9CA 120.0 . . ?
C10C C9C H9CA 120.0 . . ?
C11C C10C C9C 120.0 . . ?
C11C C10C H10C 120.0 . . ?
C9C C10C H10C 120.0 . . ?
C12C C11C C10C 120.0 . . ?
C12C C11C H11C 120.0 . . ?
C10C C11C H11C 120.0 . . ?
C13A C12C C11C 114.2(6) . . ?
C13A C12C C7C 125.8(6) . . ?
C11C C12C C7C 120.0 . . ?
C12C C13A N1A 116.9(5) . . ?
N1A C13A C12A 112.0(3) . . ?
C12C C13A H13H 104(3) . . ?
N1A C13A H13H 110(2) . . ?
C12A C13A H13H 103(3) . . ?
C12C C13A H13I 111(2) . . ?
N1A C13A H13I 106(2) . . ?
C12A C13A H13I 117(2) . . ?
H13H C13A H13I 109(3) . . ?
N1A C14A C15A 109.4(4) . . ?
N1A C14A C16A 112.3(2) . . ?
C15A C14A C16A 111.8(3) . . ?
N1A C14A H14B 107.8 . . ?
C15A C14A H14B 107.8 . . ?
C16A C14A H14B 107.8 . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C17A C16A C21A 120.0 . . ?
C17A C16A C14A 120.91(19) . . ?
C21A C16A C14A 119.08(19) . . ?
C18A C17A C16A 120.0 . . ?
C18A C17A H17B 120.0 . . ?
C16A C17A H17B 120.0 . . ?
C17A C18A C19A 120.0 . . ?
C17A C18A H18B 120.0 . . ?
C19A C18A H18B 120.0 . . ?
C20A C19A C18A 120.0 . . ?
C20A C19A H19B 120.0 . . ?
C18A C19A H19B 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C19A C20A H20B 120.0 . . ?
C21A C20A H20B 120.0 . . ?
C20A C21A C16A 120.0 . . ?
C20A C21A H21B 120.0 . . ?
C16A C21A H21B 120.0 . . ?
C2T O3T H3T 109.5 . . ?
C3T O4T H4T 109.5 . . ?
O2T C1T O1T 126.6(7) . . ?
O2T C1T C2T 118.0(6) . . ?
O1T C1T C2T 115.2(6) . . ?
O3T C2T C3T 106.6(6) . . ?
O3T C2T C1T 109.8(5) . . ?
C3T C2T C1T 111.2(5) . . ?
O3T C2T H2TA 109.7 . . ?
C3T C2T H2TA 109.7 . . ?
C1T C2T H2TA 109.7 . . ?
O4T C3T C2T 112.7(6) . . ?
O4T C3T C4T 118.9(6) . . ?
C2T C3T C4T 110.4(5) . . ?
O4T C3T H3TA 104.4 . . ?
C2T C3T H3TA 104.4 . . ?
C4T C3T H3TA 104.4 . . ?
O5T C4T O6T 126.2(6) . . ?
O5T C4T C3T 121.6(6) . . ?
O6T C4T C3T 111.4(6) . . ?
C2S O3S H3S 109.5 . . ?
C3S O4S H4S 109.5 . . ?
O2S C1S O1S 128.7(7) . . ?
O2S C1S C2S 118.8(7) . . ?
O1S C1S C2S 112.5(6) . . ?
O3S C2S C3S 108.6(6) . . ?
O3S C2S C1S 111.3(6) . . ?
C3S C2S C1S 110.2(6) . . ?
O3S C2S H2SA 108.9 . . ?
C3S C2S H2SA 108.9 . . ?
C1S C2S H2SA 108.9 . . ?
O4S C3S C2S 113.7(6) . . ?
O4S C3S C4S 120.1(6) . . ?
C2S C3S C4S 109.4(6) . . ?
O4S C3S H3SA 103.9 . . ?
C2S C3S H3SA 103.9 . . ?
C4S C3S H3SA 103.9 . . ?
O5S C4S O6S 129.5(7) . . ?
O5S C4S C3S 117.1(7) . . ?
O6S C4S C3S 112.9(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2B C7B 1.353(3) . ?
O2B C6D 1.422(13) . ?
O2B C6B 1.455(14) . ?
N1B C13B 1.502(5) . ?
N1B C14B 1.503(5) . ?
N1B H1N3 0.85(3) . ?
N1B H1N4 0.85(2) . ?
O1B C1B 1.407(13) . ?
O1B H1BB 0.8200 . ?
C1B C6B 1.498(14) . ?
C1B C2B 1.512(13) . ?
C1B H1BC 0.9800 . ?
C2B C3B 1.479(13) . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C3B C4B 1.486(13) . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C4B C5B 1.539(12) . ?
C4B H4BA 0.9700 . ?
C4B H4BB 0.9700 . ?
C5B C6B 1.522(12) . ?
C5B H5BA 0.9700 . ?
C5B H5BB 0.9700 . ?
C6B H6BA 0.9800 . ?
O1D C1D 1.429(13) . ?
O1D H1DA 0.8200 . ?
C1D C6D 1.526(13) . ?
C1D C2D 1.530(12) . ?
C1D H1DB 0.9800 . ?
C2D C3D 1.529(13) . ?
C2D H2DA 0.9700 . ?
C2D H2DB 0.9700 . ?
C3D C4D 1.536(12) . ?
C3D H3DA 0.9700 . ?
C3D H3DB 0.9700 . ?
C4D C5D 1.651(12) . ?
C4D H4DA 0.9700 . ?
C4D H4DB 0.9700 . ?
C5D C6D 1.545(12) . ?
C5D H5DA 0.9700 . ?
C5D H5DB 0.9700 . ?
C6D H6DA 0.9800 . ?
C7B C8B 1.3900 . ?
C7B C12B 1.3900 . ?
C8B C9B 1.3900 . ?
C8B H8BA 0.9300 . ?
C9B C10B 1.3900 . ?
C9B H9BA 0.9300 . ?
C10B C11B 1.3900 . ?
C10B H10A 0.9300 . ?
C11B C12B 1.3900 . ?
C11B H11A 0.9300 . ?
C12B C13B 1.510(4) . ?
C13B H13A 0.9700 . ?
C13B H13B 0.9700 . ?
C14B C15B 1.514(6) . ?
C14B C16B 1.527(4) . ?
C14B H14A 0.9800 . ?
C15B H15A 0.9600 . ?
C15B H15B 0.9600 . ?
C15B H15C 0.9600 . ?
C16B C17B 1.3900 . ?
C16B C21B 1.3900 . ?
C17B C18B 1.3900 . ?
C17B H17A 0.9300 . ?
C18B C19B 1.3900 . ?
C18B H18A 0.9300 . ?
C19B C20B 1.3900 . ?
C19B H19A 0.9300 . ?
C20B C21B 1.3900 . ?
C20B H20A 0.9300 . ?
C21B H21A 0.9300 . ?
N1A C14A 1.490(5) . ?
N1A C13A 1.501(5) . ?
N1A H1N1 0.84(2) . ?
N1A H1N2 0.88(2) . ?
O2A C7C 1.350(8) . ?
O2A C7A 1.361(5) . ?
O2A C6A 1.438(14) . ?
O2A C6C 1.449(16) . ?
O1A C1A 1.437(11) . ?
O1A H1AB 0.8200 . ?
C1A C6A 1.514(13) . ?
C1A C2A 1.555(11) . ?
C1A H1AC 0.9800 . ?
C2A C3A 1.527(13) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C3A C4A 1.535(14) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C4A C5A 1.548(12) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C5A C6A 1.543(13) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C6A H6AA 0.9800 . ?
O1C C1C 1.425(13) . ?
O1C H1CA 0.8200 . ?
C1C C6C 1.502(14) . ?
C1C C2C 1.522(13) . ?
C1C H1CB 0.9800 . ?
C2C C3C 1.540(14) . ?
C2C H2CA 0.9700 . ?
C2C H2CB 0.9700 . ?
C3C C4C 1.503(14) . ?
C3C H3CA 0.9700 . ?
C3C H3CB 0.9700 . ?
C4C C5C 1.552(13) . ?
C4C H4CA 0.9700 . ?
C4C H4CB 0.9700 . ?
C5C C6C 1.524(14) . ?
C5C H5CA 0.9700 . ?
C5C H5CB 0.9700 . ?
C6C H6CA 0.9800 . ?
C7A C8A 1.3900 . ?
C7A C12A 1.3900 . ?
C8A C9A 1.3900 . ?
C8A H8AA 0.9300 . ?
C9A C10A 1.3900 . ?
C9A H9AA 0.9300 . ?
C10A C11A 1.3900 . ?
C10A H10B 0.9300 . ?
C11A C12A 1.3900 . ?
C11A H11B 0.9300 . ?
C12A C13A 1.588(7) . ?
C7C C8C 1.3900 . ?
C7C C12C 1.3900 . ?
C8C C9C 1.3900 . ?
C8C H8CA 0.9300 . ?
C9C C10C 1.3900 . ?
C9C H9CA 0.9300 . ?
C10C C11C 1.3900 . ?
C10C H10C 0.9300 . ?
C11C C12C 1.3900 . ?
C11C H11C 0.9300 . ?
C12C C13A 1.368(9) . ?
C13A H13H 1.00(4) . ?
C13A H13I 1.05(4) . ?
C14A C15A 1.510(5) . ?
C14A C16A 1.528(4) . ?
C14A H14B 0.9800 . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
C16A C17A 1.3900 . ?
C16A C21A 1.3900 . ?
C17A C18A 1.3900 . ?
C17A H17B 0.9300 . ?
C18A C19A 1.3900 . ?
C18A H18B 0.9300 . ?
C19A C20A 1.3900 . ?
C19A H19B 0.9300 . ?
C20A C21A 1.3900 . ?
C20A H20B 0.9300 . ?
C21A H21B 0.9300 . ?
O1T C1T 1.298(8) . ?
O2T C1T 1.226(8) . ?
O3T C2T 1.446(9) . ?
O3T H3T 0.8200 . ?
O4T C3T 1.325(8) . ?
O4T H4T 0.8200 . ?
O5T C4T 1.204(7) . ?
O6T C4T 1.247(8) . ?
C1T C2T 1.515(8) . ?
C2T C3T 1.508(8) . ?
C2T H2TA 0.9800 . ?
C3T C4T 1.514(8) . ?
C3T H3TA 0.9800 . ?
O1S C1S 1.296(9) . ?
O2S C1S 1.221(9) . ?
O3S C2S 1.436(9) . ?
O3S H3S 0.8200 . ?
O4S C3S 1.319(8) . ?
O4S H4S 0.8200 . ?
O5S C4S 1.207(8) . ?
O6S C4S 1.241(8) . ?
C1S C2S 1.515(8) . ?
C2S C3S 1.506(8) . ?
C2S H2SA 0.9800 . ?
C3S C4S 1.513(8) . ?
C3S H3SA 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1B C1B C2B C3B -172.1(10) . . . . ?
C6B C1B C2B C3B 58.0(15) . . . . ?
C1B C2B C3B C4B -49.5(13) . . . . ?
C2B C3B C4B C5B 34.9(14) . . . . ?
C3B C4B C5B C6B -26.4(15) . . . . ?
C7B O2B C6B C1B -137.5(9) . . . . ?
C7B O2B C6B C5B 98.9(9) . . . . ?
O1B C1B C6B O2B 61.7(14) . . . . ?
C2B C1B C6B O2B -170.0(10) . . . . ?
O1B C1B C6B C5B -177.9(11) . . . . ?
C2B C1B C6B C5B -49.6(17) . . . . ?
C4B C5B C6B O2B 151.1(10) . . . . ?
C4B C5B C6B C1B 33.3(16) . . . . ?
O1D C1D C2D C3D 172.3(10) . . . . ?
C6D C1D C2D C3D 54.3(13) . . . . ?
C1D C2D C3D C4D -59.5(11) . . . . ?
C2D C3D C4D C5D 67.7(9) . . . . ?
C3D C4D C5D C6D -75.2(10) . . . . ?
C7B O2B C6D C1D -130.1(8) . . . . ?
C7B O2B C6D C5D 113.3(8) . . . . ?
O1D C1D C6D O2B 54.1(13) . . . . ?
C2D C1D C6D O2B 176.2(10) . . . . ?
O1D C1D C6D C5D 173.5(9) . . . . ?
C2D C1D C6D C5D -64.3(13) . . . . ?
C4D C5D C6D O2B -168.7(9) . . . . ?
C4D C5D C6D C1D 75.4(11) . . . . ?
C6D O2B C7B C8B -30.9(7) . . . . ?
C6B O2B C7B C8B -36.4(6) . . . . ?
C6D O2B C7B C12B 153.2(6) . . . . ?
C6B O2B C7B C12B 147.7(6) . . . . ?
O2B C7B C8B C9B -175.7(3) . . . . ?
C12B C7B C8B C9B 0.0 . . . . ?
C7B C8B C9B C10B 0.0 . . . . ?
C8B C9B C10B C11B 0.0 . . . . ?
C9B C10B C11B C12B 0.0 . . . . ?
C10B C11B C12B C7B 0.0 . . . . ?
C10B C11B C12B C13B -174.7(2) . . . . ?
O2B C7B C12B C11B 176.1(2) . . . . ?
C8B C7B C12B C11B 0.0 . . . . ?
O2B C7B C12B C13B -9.1(3) . . . . ?
C8B C7B C12B C13B 174.8(2) . . . . ?
C14B N1B C13B C12B -62.1(4) . . . . ?
C11B C12B C13B N1B 105.5(3) . . . . ?
C7B C12B C13B N1B -69.2(3) . . . . ?
C13B N1B C14B C15B 178.4(3) . . . . ?
C13B N1B C14B C16B -56.1(3) . . . . ?
N1B C14B C16B C17B -57.8(3) . . . . ?
C15B C14B C16B C17B 64.9(4) . . . . ?
N1B C14B C16B C21B 123.0(3) . . . . ?
C15B C14B C16B C21B -114.3(3) . . . . ?
C21B C16B C17B C18B 0.0 . . . . ?
C14B C16B C17B C18B -179.2(3) . . . . ?
C16B C17B C18B C19B 0.0 . . . . ?
C17B C18B C19B C20B 0.0 . . . . ?
C18B C19B C20B C21B 0.0 . . . . ?
C19B C20B C21B C16B 0.0 . . . . ?
C17B C16B C21B C20B 0.0 . . . . ?
C14B C16B C21B C20B 179.2(3) . . . . ?
O1A C1A C2A C3A 174.6(9) . . . . ?
C6A C1A C2A C3A 57.4(12) . . . . ?
C1A C2A C3A C4A -49.5(12) . . . . ?
C2A C3A C4A C5A 49.5(12) . . . . ?
C3A C4A C5A C6A -53.4(12) . . . . ?
C7A O2A C6A C1A -130.9(9) . . . . ?
C7A O2A C6A C5A 111.8(10) . . . . ?
O1A C1A C6A O2A 58.6(12) . . . . ?
C2A C1A C6A O2A 177.8(9) . . . . ?
O1A C1A C6A C5A 174.0(9) . . . . ?
C2A C1A C6A C5A -66.8(13) . . . . ?
C4A C5A C6A O2A 176.4(9) . . . . ?
C4A C5A C6A C1A 63.1(12) . . . . ?
O1C C1C C2C C3C -179.6(10) . . . . ?
C6C C1C C2C C3C 53.3(15) . . . . ?
C1C C2C C3C C4C -66.3(12) . . . . ?
C2C C3C C4C C5C 70.7(12) . . . . ?
C3C C4C C5C C6C -66.6(14) . . . . ?
C7C O2A C6C C1C -148.5(10) . . . . ?
C7C O2A C6C C5C 89.6(14) . . . . ?
O1C C1C C6C O2A 59.3(14) . . . . ?
C2C C1C C6C O2A -171.7(10) . . . . ?
O1C C1C C6C C5C -176.2(10) . . . . ?
C2C C1C C6C C5C -47.2(17) . . . . ?
C4C C5C C6C O2A 172.9(10) . . . . ?
C4C C5C C6C C1C 54.7(15) . . . . ?
C6A O2A C7A C8A -33.4(8) . . . . ?
C6A O2A C7A C12A 154.6(6) . . . . ?
O2A C7A C8A C9A -171.6(5) . . . . ?
C12A C7A C8A C9A 0.0 . . . . ?
C7A C8A C9A C10A 0.0 . . . . ?
C8A C9A C10A C11A 0.0 . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
C10A C11A C12A C7A 0.0 . . . . ?
C10A C11A C12A C13A -177.6(5) . . . . ?
O2A C7A C12A C11A 172.2(5) . . . . ?
C8A C7A C12A C11A 0.0 . . . . ?
O2A C7A C12A C13A -10.1(4) . . . . ?
C8A C7A C12A C13A 177.8(5) . . . . ?
C6C O2A C7C C8C -35.4(11) . . . . ?
C6C O2A C7C C12C 148.9(8) . . . . ?
O2A C7C C8C C9C -175.4(8) . . . . ?
C12C C7C C8C C9C 0.0 . . . . ?
C7C C8C C9C C10C 0.0 . . . . ?
C8C C9C C10C C11C 0.0 . . . . ?
C9C C10C C11C C12C 0.0 . . . . ?
C10C C11C C12C C13A -177.4(8) . . . . ?
C10C C11C C12C C7C 0.0 . . . . ?
O2A C7C C12C C13A -6.8(8) . . . . ?
C8C C7C C12C C13A 177.0(9) . . . . ?
O2A C7C C12C C11C 176.1(7) . . . . ?
C8C C7C C12C C11C 0.0 . . . . ?
C11C C12C C13A N1A 114.0(5) . . . . ?
C7C C12C C13A N1A -63.2(9) . . . . ?
C14A N1A C13A C12C -64.1(6) . . . . ?
C14A N1A C13A C12A -59.4(4) . . . . ?
C11A C12A C13A N1A 110.3(4) . . . . ?
C7A C12A C13A N1A -67.4(4) . . . . ?
C13A N1A C14A C15A -175.0(3) . . . . ?
C13A N1A C14A C16A -50.3(4) . . . . ?
N1A C14A C16A C17A -49.0(3) . . . . ?
C15A C14A C16A C17A 74.3(4) . . . . ?
N1A C14A C16A C21A 132.4(2) . . . . ?
C15A C14A C16A C21A -104.3(3) . . . . ?
C21A C16A C17A C18A 0.0 . . . . ?
C14A C16A C17A C18A -178.6(2) . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C18A C19A C20A C21A 0.0 . . . . ?
C19A C20A C21A C16A 0.0 . . . . ?
C17A C16A C21A C20A 0.0 . . . . ?
C14A C16A C21A C20A 178.7(2) . . . . ?
O2T C1T C2T O3T -162.8(9) . . . . ?
O1T C1T C2T O3T 21.9(10) . . . . ?
O2T C1T C2T C3T 79.5(10) . . . . ?
O1T C1T C2T C3T -95.8(9) . . . . ?
O3T C2T C3T O4T -62.4(8) . . . . ?
C1T C2T C3T O4T 57.2(9) . . . . ?
O3T C2T C3T C4T 73.2(7) . . . . ?
C1T C2T C3T C4T -167.1(6) . . . . ?
O4T C3T C4T O5T 20.6(13) . . . . ?
C2T C3T C4T O5T -112.0(10) . . . . ?
O4T C3T C4T O6T -149.4(9) . . . . ?
C2T C3T C4T O6T 78.1(9) . . . . ?
O2S C1S C2S O3S 15.1(13) . . . . ?
O1S C1S C2S O3S -162.4(9) . . . . ?
O2S C1S C2S C3S -105.5(11) . . . . ?
O1S C1S C2S C3S 77.1(11) . . . . ?
O3S C2S C3S O4S -71.9(9) . . . . ?
C1S C2S C3S O4S 50.2(10) . . . . ?
O3S C2S C3S C4S 65.4(8) . . . . ?
C1S C2S C3S C4S -172.5(7) . . . . ?
O4S C3S C4S O5S -150.2(12) . . . . ?
C2S C3S C4S O5S 75.6(13) . . . . ?
O4S C3S C4S O6S 22.2(15) . . . . ?
C2S C3S C4S O6S -111.9(10) . . . . ?
